2-(3-methylanilino)-4-methylsulfanylbutan-1-ol

C12H19NOS — CID 61048388

IUPAC2-(3-methylanilino)-4-methylsulfanylbutan-1-ol
SMILESCSCCC(CO)Nc1cccc(C)c1
InChIInChI=1S/C12H19NOS/c1-10-4-3-5-11(8-10)13-12(9-14)6-7-15-2/h3-5,8,12-14H,6-7,9H2,1-2H3
InChIKeyHSISQTOEMPNDOL-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.52
Rot. Bonds6

About 2-(3-methylanilino)-4-methylsulfanylbutan-1-ol

2-(3-methylanilino)-4-methylsulfanylbutan-1-ol (PubChem CID 61048388) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-(3-methylanilino)-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name2-(3-methylanilino)-4-methylsulfanylbutan-1-ol
PubChem CID61048388
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-(3-methylanilino)-4-methylsulfanylbutan-1-ol
SMILESCSCCC(CO)Nc1cccc(C)c1
InChIInChI=1S/C12H19NOS/c1-10-4-3-5-11(8-10)13-12(9-14)6-7-15-2/h3-5,8,12-14H,6-7,9H2,1-2H3
InChIKeyHSISQTOEMPNDOL-UHFFFAOYSA-N
XLogP2.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylanilino)-4-methylsulfanylbutanoic acid
CID 60994771
2-(3-methylanilino)octan-1-ol
CID 61049186
2-(3-fluoroanilino)-5-methylsulfanylpentan-1-ol
CID 103090157
4-methoxy-4-methyl-2-(3-methylanilino)pentan-1-ol
CID 106676183
N-ethyl-1-(3-methylphenyl)-4-methylsulfanylbutan-2-amine
CID 105091227
2-(3-methylanilino)-2-(3-methylphenyl)ethanol
CID 61050180
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
2-(3-methylanilino)-2-(4-methylsulfanylphenyl)ethanol
CID 61049384
4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol
CID 116504850
(4R)-4-(3-methylanilino)pentan-1-ol
CID 94830689
2-(methylamino)-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64806432
3-hydroxy-2-(3-methylanilino)propanamide
CID 104711172

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylanilino)-4-methylsulfanylbutan-1-ol?
The IUPAC name of 2-(3-methylanilino)-4-methylsulfanylbutan-1-ol (CID 61048388) is 2-(3-methylanilino)-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 2-(3-methylanilino)-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 2-(3-methylanilino)-4-methylsulfanylbutan-1-ol is CSCCC(CO)Nc1cccc(C)c1.
What is the InChIKey of 2-(3-methylanilino)-4-methylsulfanylbutan-1-ol?
The InChIKey is HSISQTOEMPNDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10-4-3-5-11(8-10)13-12(9-14)6-7-15-2/h3-5,8,12-14H,6-7,9H2,1-2H3.
What are the key properties of 2-(3-methylanilino)-4-methylsulfanylbutan-1-ol?
2-(3-methylanilino)-4-methylsulfanylbutan-1-ol has a molecular weight of 225.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylanilino)-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 61048388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).